Ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate

C20H20N2O2S — CID 130417693

IUPACethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate
SMILESCCOC(=O)C1=NC=C(N=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C
InChIInChI=1S/C20H20N2O2S/c1-4-24-19(23)17-13-21-15(12-22-17)7-5-14-6-8-18-16(11-14)20(2,3)9-10-25-18/h6,8,11-13H,4,9-10H2,1-3H3
InChIKeyVEWUCWFWGWLAMR-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.20
Rot. Bonds5

About Ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate

Ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate (PubChem CID 130417693) has the molecular formula C20H20N2O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate.

Molecular Properties

Compound NameEthyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate
PubChem CID130417693
Molecular FormulaC20H20N2O2S
Molecular Weight352.50 g/mol
Exact Mass352.12
IUPAC Nameethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate
SMILESCCOC(=O)C1=NC=C(N=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C
InChIInChI=1S/C20H20N2O2S/c1-4-24-19(23)17-13-21-15(12-22-17)7-5-14-6-8-18-16(11-14)20(2,3)9-10-25-18/h6,8,11-13H,4,9-10H2,1-3H3
InChIKeyVEWUCWFWGWLAMR-UHFFFAOYSA-N
XLogP4.20
TPSA77.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity550

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate?
The IUPAC name of Ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate (CID 130417693) is ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate.
What is the SMILES notation for Ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate?
The canonical SMILES for Ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate is CCOC(=O)C1=NC=C(N=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C.
What is the InChIKey of Ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate?
The InChIKey is VEWUCWFWGWLAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-4-24-19(23)17-13-21-15(12-22-17)7-5-14-6-8-18-16(11-14)20(2,3)9-10-25-18/h6,8,11-13H,4,9-10H2,1-3H3.
What are the key properties of Ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate?
Ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate has a molecular weight of 352.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate is sourced from PubChem (CID 130417693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).